| Year |
Citation |
Score |
| 2023 |
Ali HS, Henchman RH. Energy-entropy multiscale cell correlation method to predict toluene-water log in the SAMPL9 challenge. Physical Chemistry Chemical Physics : Pccp. 25: 27524-27531. PMID 37800345 DOI: 10.1039/d3cp03076h |
0.33 |
|
| 2022 |
Kalayan J, Chakravorty A, Warwicker J, Henchman RH. Total free energy analysis of fully hydrated proteins. Proteins. PMID 35964252 DOI: 10.1002/prot.26411 |
0.302 |
|
| 2020 |
Chakravorty A, Higham J, Henchman RH. Entropy of Proteins Using Multiscale Cell Correlation. Journal of Chemical Information and Modeling. PMID 32955869 DOI: 10.1021/Acs.Jcim.0C00611 |
0.371 |
|
| 2020 |
Shivgan AT, Marzinek JK, Huber RG, Krah A, Henchman RH, Matsudaira P, Verma CS, Bond PJ. Extending the Martini Coarse-Grained Force Field to -Glycans. Journal of Chemical Information and Modeling. PMID 32702979 DOI: 10.1021/Acs.Jcim.0C00495 |
0.417 |
|
| 2020 |
Ali HS, Higham J, de Visser SP, Henchman RH. Comparison of Free-Energy Methods to Calculate the Barriers for the Nucleophilic Substitution of Alkyl Halides by Hydroxide. The Journal of Physical Chemistry. B. PMID 32648760 DOI: 10.1021/Acs.Jpcb.0C02264 |
0.395 |
|
| 2020 |
Besford QA, Christofferson AJ, Kalayan J, Sommer JU, Henchman RH. The Attraction of Water for Itself at Hydrophobic Quartz Interfaces. The Journal of Physical Chemistry. B. PMID 32589426 DOI: 10.1021/Acs.Jpcb.0C04545 |
0.36 |
|
| 2020 |
Kalayan J, Henchman RH, Warwicker J. Model for Counterion Binding and Charge Reversal on Protein Surfaces. Molecular Pharmaceutics. PMID 31887056 DOI: 10.1021/Acs.Molpharmaceut.9B01047 |
0.332 |
|
| 2019 |
Ali HS, Higham J, Henchman RH. Entropy of Simulated Liquids Using Multiscale Cell Correlation Entropy. 21: 750. DOI: 10.3390/E21080750 |
0.381 |
|
| 2019 |
Chakravorty A, Higham J, Alexov E, Henchman RH. New Method to Determine the Effect of Dimerization on Protein Flexibility from Molecular Dynamics Simulation using Structural Hierarchy Biophysical Journal. 116: 561a-562a. DOI: 10.1016/J.Bpj.2018.11.3019 |
0.401 |
|
| 2018 |
Higham J, Chou S, Gräter F, Henchman RH. Entropy of flexible liquids from hierarchical force–torque covariance and coordination Molecular Physics. 116: 1965-1976. DOI: 10.1080/00268976.2018.1459002 |
0.373 |
|
| 2018 |
Huggins DJ, Biggin PC, Dämgen MA, Essex JW, Harris SA, Henchman RH, Khalid S, Kuzmanic A, Laughton CA, Michel J, Mulholland AJ, Rosta E, Sansom MSP, van der Kamp MW. Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity Wiley Interdisciplinary Reviews: Computational Molecular Science. 9: e1393. DOI: 10.1002/Wcms.1393 |
0.674 |
|
| 2016 |
Gerogiokas G, Southey MW, Mazanetz MP, Heifetz A, Bodkin M, Law RJ, Henchman RH, Michel J. Assessment of Hydration Thermodynamics at Protein Interfaces with Grid Cell Theory. The Journal of Physical Chemistry. B. PMID 27645529 DOI: 10.1021/Acs.Jpcb.6B07993 |
0.613 |
|
| 2016 |
Henchman RH. Water's dual nature and its continuously changing hydrogen bonds. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 28: 384001. PMID 27447299 DOI: 10.1088/0953-8984/28/38/384001 |
0.327 |
|
| 2016 |
Agmon N, Bakker HJ, Campen RK, Henchman RH, Pohl P, Roke S, Thämer M, Hassanali A. Protons and Hydroxide Ions in Aqueous Systems. Chemical Reviews. PMID 27314430 DOI: 10.1021/Acs.Chemrev.5B00736 |
0.325 |
|
| 2016 |
Bellissent-Funel MC, Hassanali A, Havenith M, Henchman R, Pohl P, Sterpone F, van der Spoel D, Xu Y, Garcia AE. Water Determines the Structure and Dynamics of Proteins. Chemical Reviews. PMID 27186992 DOI: 10.1021/Acs.Chemrev.5B00664 |
0.424 |
|
| 2016 |
Haghighi H, Higham J, Henchman RH. Parameter-Free Hydrogen-Bond Definition to Classify Protein Secondary Structure. The Journal of Physical Chemistry. B. PMID 27067825 DOI: 10.1021/Acs.Jpcb.6B02571 |
0.3 |
|
| 2015 |
Chatterjee A, Higham J, Henchman RH. Instantaneous, parameter-free methods to define a solute's hydration shell. The Journal of Chemical Physics. 143: 234501. PMID 26696060 DOI: 10.1063/1.4937376 |
0.36 |
|
| 2014 |
Michel J, Henchman RH, Gerogiokas G, Southey MW, Mazanetz MP, Law RJ. Evaluation of Host-Guest Binding Thermodynamics of Model Cavities with Grid Cell Theory. Journal of Chemical Theory and Computation. 10: 4055-68. PMID 26588549 DOI: 10.1021/Ct500368P |
0.593 |
|
| 2014 |
Hensen U, Gräter F, Henchman RH. Macromolecular Entropy Can Be Accurately Computed from Force. Journal of Chemical Theory and Computation. 10: 4777-81. PMID 26584364 DOI: 10.1021/Ct500684W |
0.348 |
|
| 2014 |
Gerogiokas G, Calabro G, Henchman RH, Southey MW, Law RJ, Michel J. Prediction of Small Molecule Hydration Thermodynamics with Grid Cell Theory. Journal of Chemical Theory and Computation. 10: 35-48. PMID 26579889 DOI: 10.1021/Ct400783H |
0.577 |
|
| 2014 |
Michel J, Henchman RH, Gerogiokas G, Southey MWY, Mazanetz MP, Law RJ. Evaluation of host-guest binding thermodynamics of model cavities with grid cell theory Journal of Chemical Theory and Computation. 10: 4055-4068. DOI: 10.1021/ct500368p |
0.445 |
|
| 2014 |
Gerogiokas G, Calabro G, Henchman RH, Southey MWY, Law RJ, Michel J. Prediction of small molecule hydration thermodynamics with grid cell theory Journal of Chemical Theory and Computation. 10: 35-48. DOI: 10.1021/ct400783h |
0.447 |
|
| 2013 |
Henchman RH, Cockram SJ. Water's non-tetrahedral side. Faraday Discussions. 167: 529-50. PMID 24640510 DOI: 10.1039/C3Fd00080J |
0.335 |
|
| 2012 |
Irudayam SJ, Henchman RH. Long-range hydrogen-bond structure in aqueous solutions and the vapor-water interface. The Journal of Chemical Physics. 137: 034508. PMID 22830712 DOI: 10.1063/1.4735267 |
0.387 |
|
| 2011 |
Irudayam SJ, Henchman RH. Prediction and interpretation of the hydration entropies of monovalent cations and anions Molecular Physics. 109: 37-48. DOI: 10.1080/00268976.2010.532162 |
0.414 |
|
| 2011 |
Green JA, Irudayam SJ, Henchman RH. Molecular interpretation of Trouton's and Hildebrand's rules for the entropy of vaporization of a liquid Journal of Chemical Thermodynamics. 43: 868-872. DOI: 10.1016/J.Jct.2011.01.003 |
0.364 |
|
| 2010 |
Irudayam SJ, Henchman RH. Solvation theory to provide a molecular interpretation of the hydrophobic entropy loss of noble-gas hydration. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 22: 284108. PMID 21399280 DOI: 10.1088/0953-8984/22/28/284108 |
0.403 |
|
| 2010 |
Henchman RH, Irudayam SJ. Topological hydrogen-bond definition to characterize the structure and dynamics of liquid water. The Journal of Physical Chemistry. B. 114: 16792-810. PMID 21114302 DOI: 10.1021/Jp105381S |
0.336 |
|
| 2010 |
Doudou S, Sharma R, Henchman RH, Sheppard DW, Burton NA. Inhibitors of PIM-1 kinase: a computational analysis of the binding free energies of a range of imidazo [1,2-b] pyridazines. Journal of Chemical Information and Modeling. 50: 368-79. PMID 20175582 DOI: 10.1021/Ci9003514 |
0.418 |
|
| 2010 |
Irudayam SJ, Plumb RD, Henchman RH. Entropic trends in aqueous solutions of the common functional groups Faraday Discussions. 145: 467-485. DOI: 10.1039/B907383C |
0.391 |
|
| 2009 |
Doudou S, Burton NA, Henchman RH. Standard Free Energy of Binding from a One-Dimensional Potential of Mean Force. Journal of Chemical Theory and Computation. 5: 909-918. PMID 26609600 DOI: 10.1021/Ct8002354 |
0.373 |
|
| 2009 |
Irudayam SJ, Henchman RH. Entropic cost of protein-ligand binding and its dependence on the entropy in solution. The Journal of Physical Chemistry. B. 113: 5871-84. PMID 19351118 DOI: 10.1021/Jp809968P |
0.423 |
|
| 2008 |
Klefas-Stennett M, Henchman RH. Classical and quantum gibbs free energies and phase behavior of water using simulation and cell theory. The Journal of Physical Chemistry. B. 112: 9769-76. PMID 18637683 DOI: 10.1021/Jp0737303 |
0.388 |
|
| 2007 |
Henchman RH. Free energy of liquid water from a computer simulation via cell theory. The Journal of Chemical Physics. 126: 064504. PMID 17313226 DOI: 10.1063/1.2434964 |
0.437 |
|
| 2005 |
Law RJ, Henchman RH, McCammon JA. A gating mechanism proposed from a simulation of a human alpha7 nicotinic acetylcholine receptor. Proceedings of the National Academy of Sciences of the United States of America. 102: 6813-8. PMID 15857954 DOI: 10.1073/Pnas.0407739102 |
0.467 |
|
| 2005 |
Henchman RH, Wang HL, Sine SM, Taylor P, McCammon JA. Ligand-induced conformational change in the alpha7 nicotinic receptor ligand binding domain. Biophysical Journal. 88: 2564-76. PMID 15665135 DOI: 10.1529/Biophysj.104.053934 |
0.498 |
|
| 2005 |
Gao F, Bren N, Burghardt TP, Hansen S, Henchman RH, Taylor P, McCammon JA, Sine SM. Agonist-mediated conformational changes in acetylcholine-binding protein revealed by simulation and intrinsic tryptophan fluorescence. The Journal of Biological Chemistry. 280: 8443-51. PMID 15591050 DOI: 10.1074/Jbc.M412389200 |
0.494 |
|
| 2004 |
Schames JR, Henchman RH, Siegel JS, Sotriffer CA, Ni H, McCammon JA. Discovery of a novel binding trench in HIV integrase. Journal of Medicinal Chemistry. 47: 1879-81. PMID 15055986 DOI: 10.1021/Jm0341913 |
0.447 |
|
| 2004 |
Swanson JM, Henchman RH, McCammon JA. Revisiting free energy calculations: a theoretical connection to MM/PBSA and direct calculation of the association free energy. Biophysical Journal. 86: 67-74. PMID 14695250 DOI: 10.1016/S0006-3495(04)74084-9 |
0.665 |
|
| 2004 |
Henchman RH, Kilburn JD, Turner DL, Essex JW. Conformational and enantioselectivity in host-guest chemistry: The selective binding of Cis amides examined by free energy calculations Journal of Physical Chemistry B. 108: 17571-17582. DOI: 10.1021/Jp046520O |
0.585 |
|
| 2003 |
Henchman RH, Wang HL, Sine SM, Taylor P, McCammon JA. Asymmetric structural motions of the homomeric alpha7 nicotinic receptor ligand binding domain revealed by molecular dynamics simulation. Biophysical Journal. 85: 3007-18. PMID 14581202 DOI: 10.1016/S0006-3495(03)74720-1 |
0.515 |
|
| 2003 |
Bui JM, Henchman RH, McCammon JA. The dynamics of ligand barrier crossing inside the acetylcholinesterase gorge. Biophysical Journal. 85: 2267-72. PMID 14507691 DOI: 10.1016/S0006-3495(03)74651-7 |
0.714 |
|
| 2003 |
Puerta DT, Schames JR, Henchman RH, McCammon JA, Cohen SM. From model complexes to metalloprotein inhibition: a synergistic approach to structure-based drug discovery. Angewandte Chemie (International Ed. in English). 42: 3772-4. PMID 12923840 DOI: 10.1002/Anie.200351433 |
0.401 |
|
| 2003 |
Henchman RH. Partition function for a simple liquid using cell theory parametrized by computer simulation Journal of Chemical Physics. 119: 400-406. DOI: 10.1063/1.1578622 |
0.377 |
|
| 2002 |
Henchman RH, McCammon JA. Structural and dynamic properties of water around acetylcholinesterase. Protein Science : a Publication of the Protein Society. 11: 2080-90. PMID 12192064 DOI: 10.1110/Ps.0214002 |
0.528 |
|
| 2002 |
Shen T, Tai K, Henchman RH, McCammon JA. Molecular dynamics of acetylcholinesterase. Accounts of Chemical Research. 35: 332-40. PMID 12069617 DOI: 10.1021/Ar010025I |
0.62 |
|
| 2002 |
Tai K, Shen T, Henchman RH, Bourne Y, Marchot P, McCammon JA. Mechanism of acetylcholinesterase inhibition by fasciculin: a 5-ns molecular dynamics simulation. Journal of the American Chemical Society. 124: 6153-61. PMID 12022850 DOI: 10.1021/Ja017310H |
0.665 |
|
| 2002 |
Henchman RH, McCammon JA. Extracting hydration sites around proteins from explicit water simulations. Journal of Computational Chemistry. 23: 861-9. PMID 11984847 DOI: 10.1002/Jcc.10074 |
0.502 |
|
| 2002 |
Henchman RH, Tai K, Shen T, McCammon JA. Properties of water molecules in the active site gorge of acetylcholinesterase from computer simulation. Biophysical Journal. 82: 2671-82. PMID 11964254 DOI: 10.1016/S0006-3495(02)75609-9 |
0.655 |
|
| 1999 |
Henchman RH, Essex JW. Free energies of hydration using restrained electrostatic potential derived charges via free energy perturbations and linear response Journal of Computational Chemistry. 20: 499-510. DOI: 10.1002/(Sici)1096-987X(19990415)20:5<499::Aid-Jcc3>3.0.Co;2-J |
0.544 |
|
| 1999 |
Henchman RH, Essex JW. Generation of OPLS-like charges from molecular electrostatic potential using restraints Journal of Computational Chemistry. 20: 483-498. DOI: 10.1002/(Sici)1096-987X(19990415)20:5<483::Aid-Jcc2>3.0.Co;2-4 |
0.565 |
|
| 1997 |
Gray-Weale AA, Henchman RH, Gilbert RG, Greenfield ML, Theodorou DN. Transition-state theory model for the diffusion coefficients of small penetrants in glassy polymers Macromolecules. 30: 7296-7306. DOI: 10.1021/Ma970349F |
0.308 |
|
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